(3S,4S)-2-cyclopentyl-N-[2-(diethylamino)ethyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C25H33N3O2S — CID 92686633

IUPAC(3S,4S)-2-cyclopentyl-N-[2-(diethylamino)ethyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCN(CC)CCNC(=O)[C@H]1c2ccccc2C(=O)N(C2CCCC2)[C@@H]1c1cccs1
InChIInChI=1S/C25H33N3O2S/c1-3-27(4-2)16-15-26-24(29)22-19-12-7-8-13-20(19)25(30)28(18-10-5-6-11-18)23(22)21-14-9-17-31-21/h7-9,12-14,17-18,22-23H,3-6,10-11,15-16H2,1-2H3,(H,26,29)/t22-,23+/m0/s1
InChIKeyWPGHDVMCQYUGKH-XZOQPEGZSA-N
MW439.63 g/mol
LogP4.43
Rot. Bonds8

About (3S,4S)-2-cyclopentyl-N-[2-(diethylamino)ethyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

(3S,4S)-2-cyclopentyl-N-[2-(diethylamino)ethyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 92686633) has the molecular formula C25H33N3O2S and a molecular weight of 439.63 g/mol. Its IUPAC name is (3S,4S)-2-cyclopentyl-N-[2-(diethylamino)ethyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-2-cyclopentyl-N-[2-(diethylamino)ethyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID92686633
Molecular FormulaC25H33N3O2S
Molecular Weight439.63 g/mol
Exact Mass439.23
IUPAC Name(3S,4S)-2-cyclopentyl-N-[2-(diethylamino)ethyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCN(CC)CCNC(=O)[C@H]1c2ccccc2C(=O)N(C2CCCC2)[C@@H]1c1cccs1
InChIInChI=1S/C25H33N3O2S/c1-3-27(4-2)16-15-26-24(29)22-19-12-7-8-13-20(19)25(30)28(18-10-5-6-11-18)23(22)21-14-9-17-31-21/h7-9,12-14,17-18,22-23H,3-6,10-11,15-16H2,1-2H3,(H,26,29)/t22-,23+/m0/s1
InChIKeyWPGHDVMCQYUGKH-XZOQPEGZSA-N
XLogP4.43
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.63
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-N-[3-[butyl(ethyl)amino]propyl]-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 100891956
(3S,4S)-2-cyclopentyl-N-[3-(dipropylamino)propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92704725
(3R,4R)-2-cyclopentyl-N-[3-(dipropylamino)propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92704728
(3R,4R)-2-cyclopentyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92686672
N-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549508
2-cyclopentyl-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 20873242
(3R,4R)-2-cyclopentyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 129419474
2-cyclopentyl-1-oxo-N-(pyridin-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549432
(3S,4R)-2-cyclopentyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 98271183
2-cyclopentyl-N-[(3-methoxyphenyl)methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549486
(3R,4S)-2-cyclopentyl-1-oxo-N-[(2R)-4-phenylbutan-2-yl]-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 100891946
2-cyclopentyl-1-oxo-N-(4-propan-2-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549441

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-cyclopentyl-N-[2-(diethylamino)ethyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4S)-2-cyclopentyl-N-[2-(diethylamino)ethyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 92686633) is (3S,4S)-2-cyclopentyl-N-[2-(diethylamino)ethyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4S)-2-cyclopentyl-N-[2-(diethylamino)ethyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4S)-2-cyclopentyl-N-[2-(diethylamino)ethyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CCN(CC)CCNC(=O)[C@H]1c2ccccc2C(=O)N(C2CCCC2)[C@@H]1c1cccs1.
What is the InChIKey of (3S,4S)-2-cyclopentyl-N-[2-(diethylamino)ethyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is WPGHDVMCQYUGKH-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H33N3O2S/c1-3-27(4-2)16-15-26-24(29)22-19-12-7-8-13-20(19)25(30)28(18-10-5-6-11-18)23(22)21-14-9-17-31-21/h7-9,12-14,17-18,22-23H,3-6,10-11,15-16H2,1-2H3,(H,26,29)/t22-,23+/m0/s1.
What are the key properties of (3S,4S)-2-cyclopentyl-N-[2-(diethylamino)ethyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4S)-2-cyclopentyl-N-[2-(diethylamino)ethyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 439.63 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-cyclopentyl-N-[2-(diethylamino)ethyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 92686633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).